data_6B2
# 
_chem_comp.id                                    6B2 
_chem_comp.name                                  "N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 Cl N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-29 
_chem_comp.pdbx_modified_date                    2016-03-25 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        516.052 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6B2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5IGN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
6B2 CAK C1  C  0 1 N N N 0.959  31.241 48.756 -6.178 0.088  2.372  CAK 6B2 1  
6B2 CAJ C2  C  0 1 N N N 0.970  30.105 47.902 -5.524 0.109  1.014  CAJ 6B2 2  
6B2 CAI C3  C  0 1 N N N 0.977  28.812 48.353 -6.165 0.644  -0.056 CAI 6B2 3  
6B2 CAH C4  C  0 1 N N N 0.945  27.687 47.506 -5.544 0.658  -1.322 CAH 6B2 4  
6B2 OAL O1  O  0 1 N N N 0.933  26.533 47.927 -6.138 1.144  -2.269 OAL 6B2 5  
6B2 NAG N1  N  0 1 N N N 0.905  27.893 46.140 -4.314 0.149  -1.510 NAG 6B2 6  
6B2 CAM C5  C  0 1 N N N 0.906  26.663 45.272 -3.713 0.188  -2.846 CAM 6B2 7  
6B2 CAD C6  C  0 1 Y N N 0.949  29.156 45.658 -3.609 -0.408 -0.464 CAD 6B2 8  
6B2 CAC C7  C  0 1 Y N N 0.884  29.418 44.253 -2.338 -0.932 -0.659 CAC 6B2 9  
6B2 CAE C8  C  0 1 Y N N 0.961  30.290 46.502 -4.183 -0.442 0.822  CAE 6B2 10 
6B2 CAF C9  C  0 1 Y N N 0.948  31.572 46.003 -3.473 -1.005 1.890  CAF 6B2 11 
6B2 CAA C10 C  0 1 Y N N 0.911  31.805 44.629 -2.228 -1.520 1.681  CAA 6B2 12 
6B2 CAB C11 C  0 1 Y N N 0.851  30.710 43.770 -1.652 -1.486 0.410  CAB 6B2 13 
6B2 NAN N2  N  0 1 N N N 0.794  30.936 42.384 -0.375 -2.013 0.214  NAN 6B2 14 
6B2 CAO C12 C  0 1 N N N -0.275 31.606 41.915 -0.255 -3.090 -0.563 CAO 6B2 15 
6B2 OAT O2  O  0 1 N N N -1.121 32.049 42.714 -1.264 -3.579 -1.025 OAT 6B2 16 
6B2 CAP C13 C  0 1 N N N -0.498 31.857 40.525 1.062  -3.730 -0.896 CAP 6B2 17 
6B2 CAQ C14 C  0 1 N N N 0.267  30.882 39.651 2.132  -3.266 0.094  CAQ 6B2 18 
6B2 CAR C15 C  0 1 N N S 1.729  30.825 40.037 2.064  -1.738 0.201  CAR 6B2 19 
6B2 NBA N3  N  0 1 N N N 2.471  29.901 39.217 3.187  -1.250 1.006  NBA 6B2 20 
6B2 SBC S1  S  0 1 N N N 3.366  30.572 38.032 4.577  -0.740 0.266  SBC 6B2 21 
6B2 OBE O3  O  0 1 N N N 4.329  29.501 37.653 5.431  -0.372 1.340  OBE 6B2 22 
6B2 OBF O4  O  0 1 N N N 4.309  31.669 38.551 4.919  -1.805 -0.610 OBF 6B2 23 
6B2 CBD C16 C  0 1 N N N 2.301  31.326 36.812 4.075  0.725  -0.679 CBD 6B2 24 
6B2 CBG C17 C  0 1 N N N 2.182  30.289 35.652 5.288  1.296  -1.417 CBG 6B2 25 
6B2 CBI C18 C  0 1 N N N 3.509  30.092 34.909 4.842  2.455  -2.311 CBI 6B2 26 
6B2 CBH C19 C  0 1 N N N 1.029  30.685 34.650 6.313  1.802  -0.400 CBH 6B2 27 
6B2 CAS C20 C  0 1 N N R 1.855  30.302 41.527 0.746  -1.348 0.867  CAS 6B2 28 
6B2 CAU C21 C  0 1 Y N N 3.202  30.500 41.939 0.566  0.146  0.780  CAU 6B2 29 
6B2 CAV C22 C  0 1 Y N N 4.052  29.384 42.049 0.692  0.924  1.916  CAV 6B2 30 
6B2 CAW C23 C  0 1 Y N N 5.400  29.594 42.365 0.527  2.294  1.837  CAW 6B2 31 
6B2 CAX C24 C  0 1 Y N N 5.815  30.920 42.631 0.236  2.886  0.621  CAX 6B2 32 
6B2 CL  CL1 CL 0 0 N N N 7.452  31.222 43.085 0.029  4.607  0.521  CL  6B2 33 
6B2 CAY C25 C  0 1 Y N N 4.972  32.034 42.558 0.110  2.107  -0.515 CAY 6B2 34 
6B2 CAZ C26 C  0 1 Y N N 3.644  31.808 42.173 0.281  0.737  -0.436 CAZ 6B2 35 
6B2 H1  H1  H  0 1 N N N 0.968  30.912 49.805 -7.165 0.546  2.307  H1  6B2 36 
6B2 H2  H2  H  0 1 N N N 1.848  31.857 48.557 -6.277 -0.943 2.712  H2  6B2 37 
6B2 H3  H3  H  0 1 N N N 0.052  31.834 48.566 -5.564 0.646  3.079  H3  6B2 38 
6B2 H4  H4  H  0 1 N N N 1.009  28.645 49.420 -7.154 1.061  0.063  H4  6B2 39 
6B2 H5  H5  H  0 1 N N N 0.865  25.766 45.907 -4.406 0.660  -3.542 H5  6B2 40 
6B2 H6  H6  H  0 1 N N N 0.029  26.682 44.608 -2.787 0.761  -2.811 H6  6B2 41 
6B2 H7  H7  H  0 1 N N N 1.824  26.642 44.667 -3.500 -0.828 -3.178 H7  6B2 42 
6B2 H8  H8  H  0 1 N N N 0.860  28.591 43.559 -1.886 -0.909 -1.640 H8  6B2 43 
6B2 H9  H9  H  0 1 N N N 0.967  32.409 46.685 -3.911 -1.032 2.877  H9  6B2 44 
6B2 H10 H10 H  0 1 N N N 0.928  32.812 44.239 -1.681 -1.954 2.505  H10 6B2 45 
6B2 H11 H11 H  0 1 N N N -0.170 32.880 40.290 0.962  -4.814 -0.840 H11 6B2 46 
6B2 H12 H12 H  0 1 N N N -1.573 31.759 40.313 1.357  -3.445 -1.906 H12 6B2 47 
6B2 H13 H13 H  0 1 N N N 0.186  31.202 38.602 1.942  -3.710 1.071  H13 6B2 48 
6B2 H14 H14 H  0 1 N N N -0.172 29.880 39.763 3.118  -3.566 -0.260 H14 6B2 49 
6B2 H15 H15 H  0 1 N N N 2.166  31.833 39.979 2.109  -1.299 -0.796 H15 6B2 50 
6B2 H16 H16 H  0 1 N N N 1.818  29.274 38.792 3.115  -1.227 1.973  H16 6B2 51 
6B2 H17 H17 H  0 1 N N N 2.744  32.263 36.444 3.308  0.446  -1.401 H17 6B2 52 
6B2 H18 H18 H  0 1 N N N 1.311  31.533 37.244 3.677  1.477  0.002  H18 6B2 53 
6B2 H19 H19 H  0 1 N N N 1.904  29.324 36.101 5.739  0.516  -2.031 H19 6B2 54 
6B2 H20 H20 H  0 1 N N N 4.295  29.817 35.628 4.390  3.234  -1.697 H20 6B2 55 
6B2 H21 H21 H  0 1 N N N 3.397  29.290 34.164 5.706  2.861  -2.837 H21 6B2 56 
6B2 H22 H22 H  0 1 N N N 3.787  31.027 34.401 4.112  2.094  -3.036 H22 6B2 57 
6B2 H23 H23 H  0 1 N N N 0.090  30.820 35.206 7.176  2.208  -0.926 H23 6B2 58 
6B2 H24 H24 H  0 1 N N N 1.292  31.624 34.141 5.861  2.581  0.214  H24 6B2 59 
6B2 H25 H25 H  0 1 N N N 0.902  29.887 33.904 6.630  0.976  0.237  H25 6B2 60 
6B2 H26 H26 H  0 1 N N N 1.654  29.221 41.498 0.770  -1.648 1.915  H26 6B2 61 
6B2 H27 H27 H  0 1 N N N 3.672  28.385 41.893 0.919  0.461  2.865  H27 6B2 62 
6B2 H28 H28 H  0 1 N N N 6.099  28.772 42.404 0.625  2.902  2.724  H28 6B2 63 
6B2 H29 H29 H  0 1 N N N 5.330  33.027 42.789 -0.117 2.569  -1.464 H29 6B2 64 
6B2 H30 H30 H  0 1 N N N 2.964  32.639 42.057 0.187  0.129  -1.324 H30 6B2 65 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
6B2 CBH CBG SING N N 1  
6B2 CBI CBG SING N N 2  
6B2 CBG CBD SING N N 3  
6B2 CBD SBC SING N N 4  
6B2 OBE SBC DOUB N N 5  
6B2 SBC OBF DOUB N N 6  
6B2 SBC NBA SING N N 7  
6B2 NBA CAR SING N N 8  
6B2 CAQ CAR SING N N 9  
6B2 CAQ CAP SING N N 10 
6B2 CAR CAS SING N N 11 
6B2 CAP CAO SING N N 12 
6B2 CAS CAU SING N N 13 
6B2 CAS NAN SING N N 14 
6B2 CAO NAN SING N N 15 
6B2 CAO OAT DOUB N N 16 
6B2 CAU CAV DOUB Y N 17 
6B2 CAU CAZ SING Y N 18 
6B2 CAV CAW SING Y N 19 
6B2 CAZ CAY DOUB Y N 20 
6B2 CAW CAX DOUB Y N 21 
6B2 NAN CAB SING N N 22 
6B2 CAY CAX SING Y N 23 
6B2 CAX CL  SING N N 24 
6B2 CAB CAC DOUB Y N 25 
6B2 CAB CAA SING Y N 26 
6B2 CAC CAD SING Y N 27 
6B2 CAA CAF DOUB Y N 28 
6B2 CAM NAG SING N N 29 
6B2 CAD NAG SING N N 30 
6B2 CAD CAE DOUB Y N 31 
6B2 CAF CAE SING Y N 32 
6B2 NAG CAH SING N N 33 
6B2 CAE CAJ SING N N 34 
6B2 CAH OAL DOUB N N 35 
6B2 CAH CAI SING N N 36 
6B2 CAJ CAI DOUB N N 37 
6B2 CAJ CAK SING N N 38 
6B2 CAK H1  SING N N 39 
6B2 CAK H2  SING N N 40 
6B2 CAK H3  SING N N 41 
6B2 CAI H4  SING N N 42 
6B2 CAM H5  SING N N 43 
6B2 CAM H6  SING N N 44 
6B2 CAM H7  SING N N 45 
6B2 CAC H8  SING N N 46 
6B2 CAF H9  SING N N 47 
6B2 CAA H10 SING N N 48 
6B2 CAP H11 SING N N 49 
6B2 CAP H12 SING N N 50 
6B2 CAQ H13 SING N N 51 
6B2 CAQ H14 SING N N 52 
6B2 CAR H15 SING N N 53 
6B2 NBA H16 SING N N 54 
6B2 CBD H17 SING N N 55 
6B2 CBD H18 SING N N 56 
6B2 CBG H19 SING N N 57 
6B2 CBI H20 SING N N 58 
6B2 CBI H21 SING N N 59 
6B2 CBI H22 SING N N 60 
6B2 CBH H23 SING N N 61 
6B2 CBH H24 SING N N 62 
6B2 CBH H25 SING N N 63 
6B2 CAS H26 SING N N 64 
6B2 CAV H27 SING N N 65 
6B2 CAW H28 SING N N 66 
6B2 CAY H29 SING N N 67 
6B2 CAZ H30 SING N N 68 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
6B2 SMILES           ACDLabs              12.01 "CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O)(=O)CC(C)C"                                                                                                                          
6B2 InChI            InChI                1.03  "InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1" 
6B2 InChIKey         InChI                1.03  LVDRREOUMKACNJ-BKMJKUGQSA-N                                                                                                                                                                    
6B2 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C"                                                                                                               
6B2 SMILES           CACTVS               3.385 "CC(C)C[S](=O)(=O)N[CH]1CCC(=O)N([CH]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C"                                                                                                                  
6B2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C"                                                                                                                 
6B2 SMILES           "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C"                                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
6B2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide"                     
6B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{R},3~{S})-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)-6-oxidanylidene-piperidin-3-yl]-2-methyl-propane-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6B2 "Create component" 2016-02-29 EBI  
6B2 "Initial release"  2016-03-30 RCSB 
# 
